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SrNi5H7

Alexandria ALEX

Alex-ID: agm006580946 · Space group: Cm (#8)

Basic Information

Formula
SrNi5H7
Alex-ID
agm006580946
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
110.28
ų
Cell a
5.2346
Å
Cell b
5.2346
Å
Cell c
4.3608
Å
α angle
89.26
°
β angle
89.26
°
γ angle
112.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNi5H7
Sr
1.00 · 7.7%
Ni
5.00 · 38.5%
H
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0854
eV/atom
Formation energy
-0.1970
eV/atom
Corrected total energy
-55.8479
eV
Raw total energy
-55.8479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_71_spg8

Decomposition

NiH Sr(NiH3)2 Ni

Computed at

2024-02-29 05:41:39.339480

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006580946).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006580946
data_agm006580946
_cell_length_a     5.23462
_cell_length_b     5.23462
_cell_length_c     4.36082
_cell_angle_alpha  89.26311
_cell_angle_beta   89.26311
_cell_angle_gamma  112.60214
_cell_volume       110.28464
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.05954 0.05954 0.91490 1.00000
  Ni1 Ni 0.69989 0.38913 0.97237 1.00000
  Ni2 Ni 0.56631 0.56631 0.46823 1.00000
  Ni3 Ni 0.38913 0.69989 0.97237 1.00000
  Ni4 Ni 0.58259 0.05718 0.44538 1.00000
  Ni5 Ni 0.05718 0.58259 0.44538 1.00000
  H1 H 0.04486 0.56048 0.06921 1.00000
  H2 H 0.79988 0.32372 0.62708 1.00000
  H3 H 0.42313 0.42313 0.16091 1.00000
  H4 H 0.56048 0.04486 0.06921 1.00000
  H5 H 0.83798 0.83798 0.41445 1.00000
  H6 H 0.32372 0.79988 0.62708 1.00000
  H7 H 0.65405 0.65405 0.81499 1.00000
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